GENERAL INFO

Title: 000259997
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159846
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12N2O
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -762.494265442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9948 -3.9211 -0.0519 4.0456

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5856 -103.4820 -109.9182 1.4312 -0.3689 0.0665

JOB |

Energies

Energy Value Units
SCF Done: -762.494273810 Eh
Zero-point correction 0.230064 Eh
Thermal correction to Energy 0.244061 Eh
Thermal correction to Enthalpy 0.245005 Eh
Thermal correction to Gibbs Free Energy 0.187496 Eh
Sum of electronic and zero-point Energies -762.264210 Eh
Sum of electronic and thermal Energies -762.250213 Eh
Sum of electronic and thermal Enthalpies -762.249269 Eh
Sum of electronic and thermal Free Energies -762.306778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0218 3.9141 0.0591 4.0457

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7301 -103.9905 -109.9174 -1.9699 0.3961 0.0721

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